The Electromagnetic Feature of B15N15Hx (x = 0, 4, 8, 12, 16, and 20) Nano Rings: Quantum Theory of Atoms in Molecules/NMR Approach
Yazarlar (6)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom Branch, İran
J. Najafpour
Islamic Azad University, Shahr-E-Rey Branch, İran
Islamic Azad University, Shahr-E-Rey Branch, İran
S. Ghadami
Islamic Azad University, Science And Research Branch, İran
Islamic Azad University, Science And Research Branch, İran
A. R. Ilkhani
Islamic Azad University, Yazd Branch, İran
Islamic Azad University, Yazd Branch, İran
M. S. Akrami
Islamic Azad University, Yazd Branch, İran
Islamic Azad University, Yazd Branch, İran
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Computational and Theoretical Nanoscience (Q3) | ||
| Dergi ISSN | 1546-1955 Dergi Bilgileri (2014) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 05-2014 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-05-2014 |
| Cilt / Sayı / Sayfa | 11 / 5 / 1290–1298 | DOI | 10.1166/jctn.2014.3495 |
| Makale Linki | http://dx.doi.org/10.1166/jctn.2014.3495 | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
|
||
| Özet |
| The quantum chemical model of QTAIM approach based on topology of the quantum have characterized the electromagnetic interactions of B15N15 and B15N15H x (x = 4, 8, 12, 16, 20) Nano rings with B3LYP method. Optimized structures, atomic charge, electron localization, electron delocalization and the magnetizability with the nuclear magnetic shielding tensor underlying NMR spectroscopy in terms of the boro, nitrogen and hydrogen nuclei by the current induced and an external magnetic fieldhave been investigated. We have obtained an appropriate linear relation between the isotropic shielding and isotropic bond magnetizability and average number of electron pairs for all boron and nitrogen atoms in B15N15 and B15N15H x substituents. |
| Anahtar Kelimeler |
| B15N15 | B15N15Hx | Isotropic shielding | Magnetizability | Nano ring | NMR | QTAIM |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 35 |
| Scopus | 84 |
| Google Scholar | 39 |